(E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide

C24H27F2N3O2S2 — CID 143238520

About (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide

(E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 143238520) has the molecular formula C24H27F2N3O2S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

• Compound Name: (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
• PubChem CID: 143238520
• Molecular Formula: C24H27F2N3O2S2
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.15
• IUPAC Name: (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
• SMILES: C=CCc1csc2nc(SCC(=O)NC)n(-c3ccc(F)cc3)c(=O)c12.CC/C=C(/F)CC
• InChI: InChI=1S/C18H16FN3O2S2.C6H11F/c1-3-4-11-9-25-16-15(11)17(24)22(13-7-5-12(19)6-8-13)18(21-16)26-10-14(23)20-2;1-3-5-6(7)4-2/h3,5-9H,1,4,10H2,2H3,(H,20,23);5H,3-4H2,1-2H3/b;6-5+
• InChIKey: ATIPQSBYTVFBFD-MXDQRGINSA-N
• XLogP: 5.81
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?

The IUPAC name of (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide (CID 143238520) is (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide.

What is the SMILES notation for (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?

The canonical SMILES for (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide is C=CCc1csc2nc(SCC(=O)NC)n(-c3ccc(F)cc3)c(=O)c12.CC/C=C(/F)CC.

What is the InChIKey of (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?

The InChIKey is ATIPQSBYTVFBFD-MXDQRGINSA-N. The full InChI is InChI=1S/C18H16FN3O2S2.C6H11F/c1-3-4-11-9-25-16-15(11)17(24)22(13-7-5-12(19)6-8-13)18(21-16)26-10-14(23)20-2;1-3-5-6(7)4-2/h3,5-9H,1,4,10H2,2H3,(H,20,23);5H,3-4H2,1-2H3/b;6-5+.

What are the key properties of (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide?

(E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 491.63 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-fluorohex-3-ene;2-[3-(4-fluorophenyl)-4-oxo-5-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 143238520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).